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Pr6Sm2Er3

Alexandria ALEX

Alex-ID: agm005594918 · Space group: P-1 (#2)

Basic Information

Formula
Pr6Sm2Er3
Alex-ID
agm005594918
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
375.53
ų
Cell a
6.3031
Å
Cell b
8.1599
Å
Cell c
15.0032
Å
α angle
49.29
°
β angle
60.65
°
γ angle
97.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Sm2Er3
Pr
6.00 · 54.5%
Sm
2.00 · 18.2%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
0.0206
eV/atom
Corrected total energy
-51.6131
eV
Raw total energy
-51.6131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8471
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C6_212_spg2

Decomposition

Pr(SmEr3)2 PrSm4 Pr

Computed at

2023-06-13 00:09:08.975031

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005594918).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005594918
data_agm005594918
_cell_length_a     6.30313
_cell_length_b     8.15993
_cell_length_c     15.00318
_cell_angle_alpha  49.29118
_cell_angle_beta   60.64529
_cell_angle_gamma  97.30541
_cell_volume       375.52512
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.09219 0.63703 0.72809 1.00000
  Pr2 Pr 0.72983 0.09182 0.81736 1.00000
  Pr3 Pr 0.90781 0.36297 0.27191 1.00000
  Pr4 Pr 0.27017 0.90818 0.18264 1.00000
  Pr5 Pr 0.81709 0.72214 0.54621 1.00000
  Pr6 Pr 0.18291 0.27786 0.45379 1.00000
  Sm1 Sm 0.64069 0.45866 0.08911 1.00000
  Sm2 Sm 0.35931 0.54134 0.91089 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.54816 0.81925 0.36183 1.00000
  Er3 Er 0.45184 0.18075 0.63817 1.00000
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